11223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 21 21 22 22 22 19 45 5 9 10 21 22 6 7 8 11 12 13 14 23 24 25 10 26 27 28 29 15 30 16 31 17 32 18 33 19 34 19 35 20 36 20 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 3 6 7 8 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 4.62 0 5.62 7.62 4.62 4.62 4.62 3.62 6.12 7.12 3.754 5.486 3.754 5.486 3.754 5.486 3.754 5.486 4.62 4.62 8.62 7.12 3.62 3 3.62 6.2277 5.5374 7.0123 7.7026 3.217 6.023 3.217 6.023 3.217 6.023 3.217 6.023 4.62 8.62 9.24 8.62 7.6569 6.81 6.5831 1 0 3.56 4 5.732 4 3 5 4 4.866 4.866 2.5 2.5 5.5 5.5 1.5 1.5 6.5 6.5 1 7 5.732 6.5981 4.62 4 3.38 5.4766 5.0781 4.2554 4.654 2.81 2.81 5.19 5.19 1.19 1.19 6.81 6.81 7.62 5.112 5.732 6.352 6.9081 7.135 6.2881 3.56 3 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 7 7 11 12 13 14 15 16 17 18 8 11 12 13 14 15 16 17 18 19 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 296 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A2000060000000000000000000000000000000000306000000000000000014000001E02000000000C46E19826320083000400800220420000020000200500088800080A880A262281331883300024C00118A80780C0E00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-(4-chlorophenyl)-1-phenyl-ethoxy]-N,N-dimethyl-ethanamine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-(4-chlorophenyl)-1-phenylethoxy]-<I>N</I>,<I>N</I>-dimethylethanamine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-(4-chlorophenyl)-1-phenyl-ethoxy]-N,N-dimethyl-ethanamine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl-dimethyl-amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22ClNO.ClH/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16;/h4-12H,13-14H2,1-3H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PAQUKACYLLABHB-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.1156697 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23Cl2NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.1156697 22 1 0 1 0 0 0 0 2 -1